3-acetyl-6-tert-butyl-1,2-dihydropyridin-2-one

• ChemBase ID: 39948
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(=O)[nH]c(cc1)C(C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)c1ccc([nH]c1=O)C(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-7(13)8-5-6-9(11(2,3)4)12-10(8)14/h5-6H,1-4H3,(H,12,14)
• InChIKey: JHUIYLMJMURDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-tert-butyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-acetyl-6-tert-butyl-1H-pyridin-2-one
• Synonyms: 3-Acetyl-6-(tert-butyl)-2(1H)-pyridinone

Database IDs

• MDL Number: MFCD08056604
• PubChem SID: 161003255
• PubChem CID: 18525961

CALCULATED PROPERTIES

• Acid pKa: 10.914378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4012978
• LogD (pH = 7.4): 1.4011816
• Log P: 1.4012992
• Molar Refractivity: 56.8835 cm^3
• Polarizability: 21.06 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%